MMsINC Database Search


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MMsINC code: MMs02219029

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

OC(C(C(O)=O)c1ccccc1)(C)c1ccccc1

InChI:

InChI=1/C16H16O3/c1-16(19,13-10-6-3-7-11-13)14(15(17)18)12-8-4-2-5-9-12/h2-11,14,19H,1H3,(H,17,18)/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5682 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.18288	SlogP: 3.074	Reactive groups: 0

Topological Properties
Globularity: 0.17246	Sterimol/B1: 2.28369	Sterimol/B2: 2.44755	Sterimol/B3: 5.4341
Sterimol/B4: 5.44865	Sterimol/L: 14.2293

Surface and Volume Properties
Accessible surface: 464.367	Positive charged surface: 263.191	Negative charged surface: 201.176	Volume: 250.25
Hydrophobic surface: 360.301	Hydrophilic surface: 104.066

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02219030
NCID-ZINC01555273